CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-251.829501
Energy at 298.15K	-251.842839
HF Energy	-251.829501
Nuclear repulsion energy	253.783978

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3366	3.24
2	A'	3055	3011	95.79
3	A'	3031	2987	15.62
4	A'	3005	2962	47.22
5	A'	2987	2944	38.69
6	A'	2857	2816	76.93
7	A'	1634	1611	29.05
8	A'	1498	1476	2.56
9	A'	1476	1455	4.47
10	A'	1373	1353	22.28
11	A'	1308	1289	0.39
12	A'	1287	1269	0.72
13	A'	1217	1200	1.78
14	A'	1176	1159	1.05
15	A'	1084	1068	11.53
16	A'	1021	1006	0.27
17	A'	970	956	9.46
18	A'	883	870	18.39
19	A'	861	848	13.10
20	A'	837	825	93.20
21	A'	750	739	0.61
22	A'	530	522	3.42
23	A'	461	454	10.35
24	A'	180	178	1.02
25	A"	3498	3448	0.11
26	A"	3037	2993	8.56
27	A"	3022	2978	51.36
28	A"	2992	2949	25.69
29	A"	2983	2940	40.31
30	A"	1471	1450	2.84
31	A"	1462	1441	0.08
32	A"	1364	1344	1.47
33	A"	1305	1286	0.24
34	A"	1279	1260	0.28
35	A"	1259	1241	0.81
36	A"	1201	1184	0.20
37	A"	1176	1159	0.65
38	A"	1015	1000	0.03
39	A"	968	954	0.04
40	A"	926	912	3.58
41	A"	807	795	0.02
42	A"	625	616	0.00
43	A"	348	343	9.26
44	A"	223	220	32.80
45	A"	10	10	0.11

Unscaled Zero Point Vibrational Energy (zpe) 33931.7 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33443.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/TZVP

A	B	C
0.21166	0.09953	0.07434

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.149	2.156	0.000
C2	0.454	0.719	0.000
H3	1.542	0.511	0.000
H4	0.568	2.599	0.815
H5	0.568	2.599	-0.815
C6	-0.173	-1.498	0.781
C7	-0.173	-1.498	-0.781
C8	-0.173	-0.011	-1.195
C9	-0.173	-0.011	1.195
H10	-1.035	-2.031	-1.194
H11	-1.035	-2.031	1.194
H12	0.723	-2.004	1.160
H13	0.723	-2.004	-1.160
H14	-1.198	0.364	-1.315
H15	-1.198	0.364	1.315
H16	0.360	0.171	-2.136
H17	0.360	0.171	2.136

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4686	2.1552	1.0181	1.0181	3.7502	3.7502	2.4953	2.4953	4.5120	4.5120	4.3561	4.3561	2.5987	2.5987	2.9234	2.9234
C2	1.4686		1.1083	2.0528	2.0528	2.4327	2.4327	1.5344	1.5344	3.3475	3.3475	2.9718	2.9718	2.1406	2.1406	2.2072	2.2072
H3	2.1552	1.1083		2.4445	2.4445	2.7548	2.7548	2.1549	2.1549	3.8122	3.8122	2.8884	2.8884	3.0428	3.0428	2.4649	2.4649
H4	1.0181	2.0528	2.4445		1.6302	4.1643	4.4594	3.3771	2.7400	5.2962	4.9149	4.6189	5.0116	3.5569	2.8921	3.8275	2.7723
H5	1.0181	2.0528	2.4445	1.6302		4.4594	4.1643	2.7400	3.3771	4.9149	5.2962	5.0116	4.6189	2.8921	3.5569	2.7723	3.8275
C6	3.7502	2.4327	2.7548	4.1643	4.4594		1.5612	2.4731	1.5440	2.2197	1.0948	1.0960	2.1960	2.9848	2.1917	3.4025	2.2153
C7	3.7502	2.4327	2.7548	4.4594	4.1643	1.5612		1.5440	2.4731	1.0948	2.2197	2.1960	1.0960	2.1917	2.9848	2.2153	3.4025
C8	2.4953	1.5344	2.1549	3.3771	2.7400	2.4731	1.5440		2.3906	2.1965	3.2456	3.2125	2.1852	1.0978	2.7371	1.0965	3.3786
C9	2.4953	1.5344	2.1549	2.7400	3.3771	1.5440	2.4731	2.3906		3.2456	2.1965	2.1852	3.2125	2.7371	1.0978	3.3786	1.0965
H10	4.5120	3.3475	3.8122	5.2962	4.9149	2.2197	1.0948	2.1965	3.2456		2.3882	2.9379	1.7583	2.4037	3.4724	2.7719	4.2292
H11	4.5120	3.3475	3.8122	4.9149	5.2962	1.0948	2.2197	3.2456	2.1965	2.3882		1.7583	2.9379	3.4724	2.4037	4.2292	2.7719
H12	4.3561	2.9718	2.8884	4.6189	5.0116	1.0960	2.1960	3.2125	2.1852	2.9379	1.7583		2.3196	3.9266	3.0526	3.9653	2.4113
H13	4.3561	2.9718	2.8884	5.0116	4.6189	2.1960	1.0960	2.1852	3.2125	1.7583	2.9379	2.3196		3.0526	3.9266	2.4113	3.9653
H14	2.5987	2.1406	3.0428	3.5569	2.8921	2.9848	2.1917	1.0978	2.7371	2.4037	3.4724	3.9266	3.0526		2.6297	1.7717	3.7912
H15	2.5987	2.1406	3.0428	2.8921	3.5569	2.1917	2.9848	2.7371	1.0978	3.4724	2.4037	3.0526	3.9266	2.6297		3.7912	1.7717
H16	2.9234	2.2072	2.4649	3.8275	2.7723	3.4025	2.2153	1.0965	3.3786	2.7719	4.2292	3.9653	2.4113	1.7717	3.7912		4.2720
H17	2.9234	2.2072	2.4649	2.7723	3.8275	2.2153	3.4025	3.3786	1.0965	4.2292	2.7719	2.4113	3.9653	3.7912	1.7717	4.2720

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.773	N1	C2	C8	112.378
N1	C2	C9	112.378	C2	N1	H4	109.957
C2	N1	H5	109.957	C2	C8	C7	104.417
C2	C8	H14	107.675	C2	C8	H16	113.007
C2	C9	C6	104.417	C2	C9	H15	107.675
C2	C9	H17	113.007	H3	C2	C8	108.177
H3	C2	C9	108.177	H4	N1	H5	106.379
C6	C7	C8	105.581	C6	C7	H10	112.191
C6	C7	H13	110.242	C6	C9	H15	110.993
C6	C9	H17	112.968	C7	C6	C9	105.581
C7	C6	H11	112.191	C7	C6	H12	110.242
C7	C8	H14	110.993	C7	C8	H16	112.968
C8	C2	C9	102.345	C8	C7	H10	111.556
C8	C7	H13	110.581	C9	C6	H11	111.556
C9	C6	H12	110.581	H10	C7	H13	106.750
H11	C6	H12	106.750	H14	C8	H16	107.690
H15	C9	H17	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.389
2	C	-0.074
3	H	0.096
4	H	0.191
5	H	0.191
6	C	-0.217
7	C	-0.217
8	C	-0.210
9	C	-0.210
10	H	0.107
11	H	0.107
12	H	0.104
13	H	0.104
14	H	0.104
15	H	0.104
16	H	0.106
17	H	0.106

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.266	-0.022	0.000	1.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.277	3.734	0.000
y	3.734	-39.141	0.000
z	0.000	0.000	-38.455

Traceless
	x	y	z
x	-0.479	3.734	0.000
y	3.734	-0.275	0.000
z	0.000	0.000	0.754

Polar
3z²-r²	1.508
x²-y²	-0.136
xy	3.734
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.824	0.266	0.000
y	0.266	10.979	0.000
z	0.000	0.000	10.057

<r²> (average value of r²) Å²

<r²>	172.641
(<r²>)^1/2	13.139

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B97D3/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H11N (Cyclopentanamine)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)